5-[(dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 581507
• Molecular Formular: C13H17F3N4S2
• Molecular Mass: 350.4260896
• Monoisotopic Mass: 350.08467322
• SMILES: n1(c(nc(n1)CCSC)Cc1sc(nc1C)C)CC(F)(F)F
• Canonical SMILES: CSCCc1nn(c(n1)Cc1sc(nc1C)C)CC(F)(F)F
• InChI: InChI=1S/C13H17F3N4S2/c1-8-10(22-9(2)17-8)6-12-18-11(4-5-21-3)19-20(12)7-13(14,15)16/h4-7H2,1-3H3
• InChIKey: QNKHALZNRLIBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[(dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 5-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(methylthio)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2812746
• LogD (pH = 7.4): 3.284908
• Log P: 3.2849545
• Molar Refractivity: 94.4785 cm^3
• Polarizability: 30.441322 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -4.26
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 7